3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine

C8H14F3N — CID 170259901

IUPAC3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine
SMILESC=C(CC)CCNCC(F)(F)F
InChIInChI=1S/C8H14F3N/c1-3-7(2)4-5-12-6-8(9,10)11/h12H,2-6H2,1H3
InChIKeyYNVSKGFXICYNRS-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.49
Rot. Bonds5

About 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine

3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine (PubChem CID 170259901) has the molecular formula C8H14F3N and a molecular weight of 181.20 g/mol. Its IUPAC name is 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine.

Molecular Properties

Compound Name3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine
PubChem CID170259901
Molecular FormulaC8H14F3N
Molecular Weight181.20 g/mol
Exact Mass181.11
IUPAC Name3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine
SMILESC=C(CC)CCNCC(F)(F)F
InChIInChI=1S/C8H14F3N/c1-3-7(2)4-5-12-6-8(9,10)11/h12H,2-6H2,1H3
InChIKeyYNVSKGFXICYNRS-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine?
The IUPAC name of 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine (CID 170259901) is 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine.
What is the SMILES notation for 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine?
The canonical SMILES for 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine is C=C(CC)CCNCC(F)(F)F.
What is the InChIKey of 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine?
The InChIKey is YNVSKGFXICYNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N/c1-3-7(2)4-5-12-6-8(9,10)11/h12H,2-6H2,1H3.
What are the key properties of 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine?
3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine has a molecular weight of 181.20 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine is sourced from PubChem (CID 170259901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).